Molecule

ID:1234

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₆N₂O₂
Molecular Mass
326.43264
Exact Mass
326.19942808
Charge
0
InChI
InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1
InChIKey
CJDRUOGAGYHKKD-HEFSZTOGSA-N
Canonic Smiles
CC[C@H]1[C@@H]2C[C@@H]3N([C@@H]1O)[C@@H]1C2[C@@H](O)[C@]2([C@H]3N(C)c3c2cccc3)C1
Isomeric Smiles
c1ccc2c(c1)[C@@]13[C@@H](N2C)[C@H]2N4[C@@H](C1)C([C@@H](C2)[C@@H]([C@H]4O)CC)[C@H]3O
Calculated Properties
JChem
Acid pKa
13.280155
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.1535305
LogD (pH = 7.4)
1.6402448
Log P
1.8508078
Molar Refractivity
92.5658
Polarizability
36.288525
Polar Surface Area
46.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.72
LOG S
-1.9
Solubility (Water)
4.09e+00 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...